1-[(2-{[3-(4-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 641938
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(Cn2nccc2)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C24H25N5O/c1-30-21-9-7-18(8-10-21)24-22-17-28(14-11-23(22)26-27-24)15-19-5-2-3-6-20(19)16-29-13-4-12-25-29/h2-10,12-13H,11,14-17H2,1H3,(H,26,27)
• InChIKey: MLPDXKJZJYVJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[3-(4-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(2-{[3-(4-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)methyl]pyrazole
• 别名: 3-(4-methoxyphenyl)-5-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4453745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6657779
• LogD (pH = 7.4): 3.3215504
• Log P: 3.7022254
• 摩尔折射率: 130.9416 cm^3
• 极化性: 46.46857 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.4
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6